(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one

C29H36O4Se — CID 10839879

IUPAC(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]([C@@H](O)/C=C/c2ccccc2)[C@H]1[Se]c1ccccc1
InChIInChI=1S/C29H36O4Se/c1-19(2)23-16-14-20(3)18-25(23)32-29-27(34-22-12-8-5-9-13-22)26(28(31)33-29)24(30)17-15-21-10-6-4-7-11-21/h4-13,15,17,19-20,23-27,29-30H,14,16,18H2,1-3H3/b17-15+/t20-,23+,24+,25-,26-,27-,29-/m1/s1
InChIKeyURZITJPLIKXYCW-HQHLIALNSA-N
MW527.56 g/mol
LogP4.86
Rot. Bonds8

About (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one

(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one (PubChem CID 10839879) has the molecular formula C29H36O4Se and a molecular weight of 527.56 g/mol. Its IUPAC name is (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one
PubChem CID10839879
Molecular FormulaC29H36O4Se
Molecular Weight527.56 g/mol
Exact Mass528.18
IUPAC Name(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]([C@@H](O)/C=C/c2ccccc2)[C@H]1[Se]c1ccccc1
InChIInChI=1S/C29H36O4Se/c1-19(2)23-16-14-20(3)18-25(23)32-29-27(34-22-12-8-5-9-13-22)26(28(31)33-29)24(30)17-15-21-10-6-4-7-11-21/h4-13,15,17,19-20,23-27,29-30H,14,16,18H2,1-3H3/b17-15+/t20-,23+,24+,25-,26-,27-,29-/m1/s1
InChIKeyURZITJPLIKXYCW-HQHLIALNSA-N
XLogP4.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one (CID 10839879) is (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@H]([C@@H](O)/C=C/c2ccccc2)[C@H]1[Se]c1ccccc1.
What is the InChIKey of (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one?
The InChIKey is URZITJPLIKXYCW-HQHLIALNSA-N. The full InChI is InChI=1S/C29H36O4Se/c1-19(2)23-16-14-20(3)18-25(23)32-29-27(34-22-12-8-5-9-13-22)26(28(31)33-29)24(30)17-15-21-10-6-4-7-11-21/h4-13,15,17,19-20,23-27,29-30H,14,16,18H2,1-3H3/b17-15+/t20-,23+,24+,25-,26-,27-,29-/m1/s1.
What are the key properties of (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one?
(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one has a molecular weight of 527.56 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one is sourced from PubChem (CID 10839879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).